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Merge pull request #313 from stitam/newrelease
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stitam committed Feb 6, 2021
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4 changes: 2 additions & 2 deletions DESCRIPTION
Expand Up @@ -7,8 +7,8 @@ Description: Chemical information from around the web. This package interacts
Flavornet, NIST Chemistry WebBook, OPSIN, PAN Pesticide Database, PubChem,
SRS, Wikidata.
Type: Package
Version: 1.1.0
Date: 2020-10-01
Version: 1.1.1
Date: 2021-02-07
License: MIT + file LICENSE
URL: https://docs.ropensci.org/webchem/, https://github.com/ropensci/webchem
BugReports: https://github.com/ropensci/webchem/issues
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8 changes: 5 additions & 3 deletions NEWS.md
@@ -1,10 +1,12 @@
# webchem 1.1.0.9001
# webchem 1.1.1.

## NEW FEATURES

* Fetch LIPID MAPS and SwissLipids identifiers from Wikidata.

## BUG FIXES

* Fix get_csid() so it doesn't break when a query is invalid.
* Typo fix in Wikidata.R
* Added support for fetching LIPID MAPS and SwissLipids identifiers from Wikidata.

# webchem 1.1.0.

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17 changes: 3 additions & 14 deletions README.Rmd
Expand Up @@ -20,12 +20,12 @@ knitr::opts_chunk$set(

<!-- badges: start -->

[![status](https://www.repostatus.org/badges/latest/active.svg)](https://www.repostatus.org/#active)
[![CRAN](https://www.r-pkg.org/badges/version/webchem)](https://CRAN.R-project.org/package=webchem)
[![R build status](https://github.com/ropensci/webchem/workflows/R-CMD-check/badge.svg)](https://github.com/ropensci/webchem/actions)
[![Coverage](https://codecov.io/github/ropensci/webchem/coverage.svg?branch=master)](https://codecov.io/gh/ropensci/webchem/branch/master)
[![Downloads](https://cranlogs.r-pkg.org/badges/webchem)](https://cran.r-project.org/package=webchem)
[![Total Downloads](https://cranlogs.r-pkg.org/badges/grand-total/webchem?color=blue)](https://cran.r-project.org/package=webchem)
[![DOI](https://zenodo.org/badge/17223/ropensci/webchem.svg)](https://zenodo.org/badge/latestdoi/17223/ropensci/webchem)

<!-- badges: end -->

Expand All @@ -35,12 +35,6 @@ This package interacts with a suite of web APIs to retrieve chemical information
The functions in the package that hit a specific API have a prefix and suffix separated by an underscore (`prefix_suffix()`).
They follow the format of `source_functionality`, with the exception of functions that retrieve database identifiers which follow the format of `get_identifier`. e.g.`cs_compinfo` uses ChemSpider to retrieve compound informations and `get_csid()` retrieves ChemSpider IDs.

## Fill out the survey!

Do you use chemical information databases in your work? Help us help you by filling out our short survey at https://forms.gle/V7dfGGn73dkesn5L6.

The `webchem` survey allows us to learn which databases you use and how you interact with chemical data. This is extremely valuable information for us and guides our development efforts. The survey takes about 5 minutes to fill out.

## Chemical databases currently accessed by webchem

At least some of the data in the following sources is accesible through `webchem` functions. To learn more about what is available, browse the documentation [here](https://docs.ropensci.org/webchem/reference/index.html).
Expand Down Expand Up @@ -90,6 +84,8 @@ Have you used `webchem` in your work? Please let us know by opening an issue or
- Brokl M, Morales V, Bishop L, et al (2019) Comparison of Mainstream Smoke Composition from CR20 Resin Filter and Empty-Cavity Filter Cigarettes by Headspace SPME Coupled with GC×GC TOFMS and Chemometric Analysis. Beiträge zur Tabakforschung International/Contributions to Tobacco Research 28:231–249. https://doi.org/10.2478/cttr-2019-0004
- Münch D, Galizia CG (2016) DoOR 2.0 - Comprehensive Mapping of Drosophila melanogaster Odorant Responses. Scientific Reports 6:21841. https://doi.org/10.1038/srep21841

### Citation

If you use `webchem` in a publication, please cite our paper:

- Szöcs E, Stirling T, Scott ER, et al (2020) webchem: An R Package to Retrieve Chemical Information from the Web. J Stat Soft 93:. https://doi.org/10.18637/jss.v093.i13
Expand All @@ -98,13 +94,6 @@ If you use `webchem` in a publication, please cite our paper:
### Acknowledgements
Without the fantastic web services `webchem` wouldn't be here. Therefore, kudos to the web service providers and developers! Please remember to acknowledge these data resources in your work using `webchem`.


### Related Projects

You can find some related packages in the [ChemPhys CRAN Task View](https://cran.r-project.org/web/views/ChemPhys.html)

If you're more familiar with Python you should check out [Matt Swains](https://github.com/mcs07) repositories: [ChemSpiPy](https://github.com/mcs07/ChemSpiPy), [PubChemPy](https://github.com/mcs07/PubChemPy) and [CirPy](https://github.com/mcs07/CIRpy) provide similar functionality as `webchem`.

### Want to contribute?

Check out our [contribution guide here](https://github.com/ropensci/webchem/blob/master/CONTRIBUTING.md).
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29 changes: 4 additions & 25 deletions README.md
Expand Up @@ -5,14 +5,14 @@

<!-- badges: start -->

[![status](https://www.repostatus.org/badges/latest/active.svg)](https://www.repostatus.org/#active)
[![CRAN](https://www.r-pkg.org/badges/version/webchem)](https://CRAN.R-project.org/package=webchem)
[![R build
status](https://github.com/ropensci/webchem/workflows/R-CMD-check/badge.svg)](https://github.com/ropensci/webchem/actions)
[![Coverage](https://codecov.io/github/ropensci/webchem/coverage.svg?branch=master)](https://codecov.io/gh/ropensci/webchem/branch/master)
[![Downloads](https://cranlogs.r-pkg.org/badges/webchem)](https://cran.r-project.org/package=webchem)
[![Total
Downloads](https://cranlogs.r-pkg.org/badges/grand-total/webchem?color=blue)](https://cran.r-project.org/package=webchem)
[![DOI](https://zenodo.org/badge/17223/ropensci/webchem.svg)](https://zenodo.org/badge/latestdoi/17223/ropensci/webchem)

<!-- badges: end -->

Expand All @@ -27,17 +27,6 @@ retrieve database identifiers which follow the format of
`get_identifier`. e.g.`cs_compinfo` uses ChemSpider to retrieve compound
informations and `get_csid()` retrieves ChemSpider IDs.

## Fill out the survey\!

Do you use chemical information databases in your work? Help us help you
by filling out our short survey at
<https://forms.gle/V7dfGGn73dkesn5L6>.

The `webchem` survey allows us to learn which databases you use and how
you interact with chemical data. This is extremely valuable information
for us and guides our development efforts. The survey takes about 5
minutes to fill out.

## Chemical databases currently accessed by webchem

At least some of the data in the following sources is accesible through
Expand All @@ -52,7 +41,7 @@ documentation
(CIR)](http://cactus.nci.nih.gov/chemical/structure)
- [Chemical Translation Service
(CTS)](http://cts.fiehnlab.ucdavis.edu/)
- [ChemIDplus](http://chem.sis.nlm.nih.gov/chemidplus/)
- [ChemIDplus](https://chem.nlm.nih.gov/chemidplus/)
- [ChemSpider](http://www.chemspider.com/) (requires an [API
token](\(https://developer.rsc.org/\)))
- [ETOX](http://webetox.uba.de/webETOX/index.do)
Expand Down Expand Up @@ -109,6 +98,8 @@ issue or making a pull request to edit this section\!
Drosophila melanogaster Odorant Responses. Scientific Reports
6:21841. <https://doi.org/10.1038/srep21841>

### Citation

If you use `webchem` in a publication, please cite our paper:

- Szöcs E, Stirling T, Scott ER, et al (2020) webchem: An R Package to
Expand All @@ -122,18 +113,6 @@ Therefore, kudos to the web service providers and developers\! Please
remember to acknowledge these data resources in your work using
`webchem`.

### Related Projects

You can find some related packages in the [ChemPhys CRAN Task
View](https://cran.r-project.org/web/views/ChemPhys.html)

If you’re more familiar with Python you should check out [Matt
Swains](https://github.com/mcs07) repositories:
[ChemSpiPy](https://github.com/mcs07/ChemSpiPy),
[PubChemPy](https://github.com/mcs07/PubChemPy) and
[CirPy](https://github.com/mcs07/CIRpy) provide similar functionality as
`webchem`.

### Want to contribute?

Check out our [contribution guide
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5 changes: 3 additions & 2 deletions codemeta.json
Expand Up @@ -15,7 +15,7 @@
],
"issueTracker": "https://github.com/ropensci/webchem/issues",
"license": "https://spdx.org/licenses/MIT",
"version": "1.1.0",
"version": "1.1.1",
"programmingLanguage": {
"@type": "ComputerLanguage",
"name": "R",
Expand Down Expand Up @@ -399,5 +399,6 @@
}
}
}
]
],
"developmentStatus": "https://www.repostatus.org/#active"
}

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